2-[2-(6-aminopurin-9-yl)ethoxymethyl-[3-[2-(4-benzoylphenyl)propanoyloxy]propoxy]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate

C34H43N6O9P — CID 57381982

About 2-[2-(6-aminopurin-9-yl)ethoxymethyl-[3-[2-(4-benzoylphenyl)propanoyloxy]propoxy]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate

2-[2-(6-aminopurin-9-yl)ethoxymethyl-[3-[2-(4-benzoylphenyl)propanoyloxy]propoxy]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate (PubChem CID 57381982) has the molecular formula C34H43N6O9P and a molecular weight of 710.73 g/mol. Its IUPAC name is 2-[2-(6-aminopurin-9-yl)ethoxymethyl-[3-[2-(4-benzoylphenyl)propanoyloxy]propoxy]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: 2-[2-(6-aminopurin-9-yl)ethoxymethyl-[3-[2-(4-benzoylphenyl)propanoyloxy]propoxy]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 57381982
• Molecular Formula: C34H43N6O9P
• Molecular Weight: 710.73 g/mol
• Exact Mass: 710.28
• IUPAC Name: 2-[2-(6-aminopurin-9-yl)ethoxymethyl-[3-[2-(4-benzoylphenyl)propanoyloxy]propoxy]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate
• SMILES: CC(C(=O)OCCCOP(=O)(COCCn1cnc2c(N)ncnc21)OCCOC(=O)[C@@H](N)C(C)C)c1ccc(C(=O)c2ccccc2)cc1
• InChI: InChI=1S/C34H43N6O9P/c1-23(2)28(35)34(43)47-18-19-49-50(44,22-45-17-14-40-21-39-29-31(36)37-20-38-32(29)40)48-16-7-15-46-33(42)24(3)25-10-12-27(13-11-25)30(41)26-8-5-4-6-9-26/h4-6,8-13,20-21,23-24,28H,7,14-19,22,35H2,1-3H3,(H2,36,37,38)/t24?,28-,50?/m0/s1
• InChIKey: BUFARYSTNNKOKV-NJAVRPRJSA-N
• XLogP: 4.10
• TPSA: 210.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.73
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-aminopurin-9-yl)ethoxymethyl-[3-[2-(4-benzoylphenyl)propanoyloxy]propoxy]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of 2-[2-(6-aminopurin-9-yl)ethoxymethyl-[3-[2-(4-benzoylphenyl)propanoyloxy]propoxy]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate (CID 57381982) is 2-[2-(6-aminopurin-9-yl)ethoxymethyl-[3-[2-(4-benzoylphenyl)propanoyloxy]propoxy]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for 2-[2-(6-aminopurin-9-yl)ethoxymethyl-[3-[2-(4-benzoylphenyl)propanoyloxy]propoxy]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for 2-[2-(6-aminopurin-9-yl)ethoxymethyl-[3-[2-(4-benzoylphenyl)propanoyloxy]propoxy]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate is CC(C(=O)OCCCOP(=O)(COCCn1cnc2c(N)ncnc21)OCCOC(=O)[C@@H](N)C(C)C)c1ccc(C(=O)c2ccccc2)cc1.

What is the InChIKey of 2-[2-(6-aminopurin-9-yl)ethoxymethyl-[3-[2-(4-benzoylphenyl)propanoyloxy]propoxy]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate?

The InChIKey is BUFARYSTNNKOKV-NJAVRPRJSA-N. The full InChI is InChI=1S/C34H43N6O9P/c1-23(2)28(35)34(43)47-18-19-49-50(44,22-45-17-14-40-21-39-29-31(36)37-20-38-32(29)40)48-16-7-15-46-33(42)24(3)25-10-12-27(13-11-25)30(41)26-8-5-4-6-9-26/h4-6,8-13,20-21,23-24,28H,7,14-19,22,35H2,1-3H3,(H2,36,37,38)/t24?,28-,50?/m0/s1.

What are the key properties of 2-[2-(6-aminopurin-9-yl)ethoxymethyl-[3-[2-(4-benzoylphenyl)propanoyloxy]propoxy]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate?

2-[2-(6-aminopurin-9-yl)ethoxymethyl-[3-[2-(4-benzoylphenyl)propanoyloxy]propoxy]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 710.73 g/mol, XLogP of 4.10, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(6-aminopurin-9-yl)ethoxymethyl-[3-[2-(4-benzoylphenyl)propanoyloxy]propoxy]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 57381982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).